5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H14N6OS2 — CID 167922475

IUPAC5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3n[nH]c(-c4cccnc4)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N6OS2/c1-8-9(2)25-15-12(8)14(23)18-11(19-15)7-24-16-20-13(21-22-16)10-4-3-5-17-6-10/h3-6H,7H2,1-2H3,(H,18,19,23)(H,20,21,22)
InChIKeyZHPHVYNJSZERNJ-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.07
Rot. Bonds4

About 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167922475) has the molecular formula C16H14N6OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167922475
Molecular FormulaC16H14N6OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3n[nH]c(-c4cccnc4)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N6OS2/c1-8-9(2)25-15-12(8)14(23)18-11(19-15)7-24-16-20-13(21-22-16)10-4-3-5-17-6-10/h3-6H,7H2,1-2H3,(H,18,19,23)(H,20,21,22)
InChIKeyZHPHVYNJSZERNJ-UHFFFAOYSA-N
XLogP3.07
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35971031
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
5,6-dimethyl-2-[[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55492743
6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
5,6-dimethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40566612
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124568259
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 167922475) is 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3n[nH]c(-c4cccnc4)n3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHPHVYNJSZERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS2/c1-8-9(2)25-15-12(8)14(23)18-11(19-15)7-24-16-20-13(21-22-16)10-4-3-5-17-6-10/h3-6H,7H2,1-2H3,(H,18,19,23)(H,20,21,22).
What are the key properties of 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 370.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167922475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).